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	hartrees
Energy at 0K	-550.910919
Energy at 298.15K	-550.912543
HF Energy	-550.910919
Nuclear repulsion energy	330.623489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1864	1857	200.19
2	A'	1228	1223	71.37
3	A'	1147	1143	318.26
4	A'	1015	1011	277.41
5	A'	752	749	8.20
6	A'	652	649	34.96
7	A'	554	552	1.39
8	A'	400	399	1.48
9	A'	364	362	0.06
10	A'	219	218	3.45
11	A"	1095	1091	280.39
12	A"	722	719	17.72
13	A"	486	484	4.99
14	A"	226	225	5.01
15	A"	33	33	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.588	0.000
C2	-0.319	-0.916	0.000
O3	-1.417	-1.367	0.000
F4	-1.029	1.360	0.000
F5	0.817	0.876	1.104
F6	0.817	0.876	-1.104
F7	0.817	-1.677	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5553	2.4600	1.3490	1.3597	1.3597	2.3825
C2	1.5553		1.1868	2.3845	2.3915	2.3915	1.3665
O3	2.4600	1.1868		2.7541	3.3519	3.3519	2.2545
F4	1.3490	2.3845	2.7541		2.2046	2.2046	3.5538
F5	1.3597	2.3915	3.3519	2.2046		2.2083	2.7813
F6	1.3597	2.3915	3.3519	2.2046	2.2083		2.7813
F7	2.3825	1.3665	2.2545	3.5538	2.7813	2.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.049	C1	C2	F7	109.087
C2	C1	F4	110.170	C2	C1	F5	110.066
C2	C1	F6	110.066	O3	C2	F7	123.863
F4	C1	F5	108.956	F4	C1	F6	108.956
F5	C1	F6	108.591

All results from a given calculation for CF₃COF (trifluoroacetyl fluoride)

using model chemistry: BLYP/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.554
2	C	0.285
3	O	-0.189
4	F	-0.154
5	F	-0.167
6	F	-0.167
7	F	-0.161

	x	y	z	Total
	0.457	0.317	0.000	0.556
CHELPG
AIM
ESP

	x	y	z
x	4.440	0.193	0.000
y	0.193	3.811	0.000
z	0.000	0.000	3.005

<r²>	167.262
(<r²>)^1/2	12.933

All results from a given calculation for CF3COF (trifluoroacetyl fluoride)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for CF₃COF (trifluoroacetyl fluoride)